MMsINC Database Search


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MMsINC code: MMs00553036

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

O(C)c1cccc(\C=N\NC(=O)c2nc(cc(n2)C)C)c1O

InChI:

InChI=1/C15H16N4O3/c1-9-7-10(2)18-14(17-9)15(21)19-16-8-11-5-4-6-12(22-3)13(11)20/h4-8,20H,1-3H3,(H,19,21)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.968 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -2.58804	SlogP: 1.57154	Reactive groups: 0

Topological Properties
Globularity: 0.00611837	Sterimol/B1: 2.13072	Sterimol/B2: 2.4536	Sterimol/B3: 2.5078
Sterimol/B4: 7.27903	Sterimol/L: 17.2019

Surface and Volume Properties
Accessible surface: 569.927	Positive charged surface: 393.8	Negative charged surface: 176.127	Volume: 283.25
Hydrophobic surface: 428.064	Hydrophilic surface: 141.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.